6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridazine-3-carboxylic acid

C14H12N2O4S — CID 115479664

IUPAC6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(Sc2ccc3c(c2)OCCCO3)nn1
InChIInChI=1S/C14H12N2O4S/c17-14(18)10-3-5-13(16-15-10)21-9-2-4-11-12(8-9)20-7-1-6-19-11/h2-5,8H,1,6-7H2,(H,17,18)
InChIKeyPVKSBOSPMURXDI-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.49
Rot. Bonds3

About 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridazine-3-carboxylic acid

6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridazine-3-carboxylic acid (PubChem CID 115479664) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridazine-3-carboxylic acid
PubChem CID115479664
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(Sc2ccc3c(c2)OCCCO3)nn1
InChIInChI=1S/C14H12N2O4S/c17-14(18)10-3-5-13(16-15-10)21-9-2-4-11-12(8-9)20-7-1-6-19-11/h2-5,8H,1,6-7H2,(H,17,18)
InChIKeyPVKSBOSPMURXDI-UHFFFAOYSA-N
XLogP2.49
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridazine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboxylic acid
CID 115478234
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide
CID 115479801
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboxylic acid
CID 107555286
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]triazole-4-carboxylic acid
CID 43351592
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
CID 43664426
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-2-carboxylic acid
CID 43143014
3-(difluoromethyl)-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133425217
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-phenylacetamide
CID 52527137
(2R)-N-carbamoyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652669
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpyrimidin-2-amine
CID 115480572
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclobutane-1-carboxylic acid
CID 80996043

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridazine-3-carboxylic acid?
The IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridazine-3-carboxylic acid (CID 115479664) is 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridazine-3-carboxylic acid?
The canonical SMILES for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridazine-3-carboxylic acid is O=C(O)c1ccc(Sc2ccc3c(c2)OCCCO3)nn1.
What is the InChIKey of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridazine-3-carboxylic acid?
The InChIKey is PVKSBOSPMURXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c17-14(18)10-3-5-13(16-15-10)21-9-2-4-11-12(8-9)20-7-1-6-19-11/h2-5,8H,1,6-7H2,(H,17,18).
What are the key properties of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridazine-3-carboxylic acid?
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridazine-3-carboxylic acid has a molecular weight of 304.33 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridazine-3-carboxylic acid is sourced from PubChem (CID 115479664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).